Properties of Perylene Bisimide Derivatives: DFT Investigation and Structure Determination

Abstract

Perylene bisimide derivatives are typical semiconductor materials of n-type. The HOMO and LUMO energy levels’ structures of perylene bisimide derivatives were adjusted successfully by substituted atoms or groups in the bay positions. The electronic structures of perylene bisimide derivatives were successfully investigated by density functions theory (DFT) in this paper. The results indicated that the bromine atoms in the bay positions were replaced by phenoxy and the LUMO energy levels of perylene bisimide derivatives would be increased. Furthermore, the red shift of UV-visible absorption spectra of perylene bisimide derivatives matched the change of the band gap of theoretical investigation via DFT. Additionally, the crystal structures of perylene bisimide derivatives were analyzed with X-ray powder diffraction data (XRD) and one type of the perylene bisimide derivatives’ crystal system of one type of perylene bisimide derivatives was monoclinic space group P1n1. The R_WP and R_P were also in reasonable range, 11.66 and 9.17 %, respectively.